ZINC 12

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ZINC Item

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69975252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole 4-(chloromethyl)-2-[(1R,4S,5R)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	4.71	-5.83	0	2	0	22	229.732	2	↓ MOL2 SDF SMILES Flexibase

69975256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole 4-(chloromethyl)-2-[(1R,4S,5S)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.05	-4.67	0	2	0	22	229.732	2	↓ MOL2 SDF SMILES Flexibase

69975263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]acetic 2-[2-[(1R,4S,5R)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	4.75	-49.91	0	4	-1	62	238.288	3	↓ MOL2 SDF SMILES Flexibase

69975266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]acetic 2-[2-[(1R,4S,5S)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.08	-47.69	0	4	-1	62	238.288	3	↓ MOL2 SDF SMILES Flexibase

69975269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-4-carbaldehyde 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	3.13	-6.5	0	3	0	39	209.27	2	↓ MOL2 SDF SMILES Flexibase

69975272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-4-carbaldehyde 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	3.46	-5.67	0	3	0	39	209.27	2	↓ MOL2 SDF SMILES Flexibase

69975274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carboxylic 4-methyl-2-[(1R,4S,5R)-7-oxabicy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	4.82	-48.91	0	4	-1	62	238.288	2	↓ MOL2 SDF SMILES Flexibase

69975275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carboxylic 4-methyl-2-[(1R,4S,5S)-7-oxabicy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.14	-44.45	0	4	-1	62	238.288	2	↓ MOL2 SDF SMILES Flexibase

69975277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carboxylic 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	4.32	-49.13	0	4	-1	62	224.261	2	↓ MOL2 SDF SMILES Flexibase

69975280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carboxylic 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.87	4.68	-44.29	0	4	-1	62	224.261	2	↓ MOL2 SDF SMILES Flexibase

69975838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carbaldehyde 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	3.44	-10.55	0	3	0	39	209.27	2	↓ MOL2 SDF SMILES Flexibase

69975840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazole-5-carbaldehyde 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	3.8	-7.02	0	3	0	39	209.27	2	↓ MOL2 SDF SMILES Flexibase

69975844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanone 1-[4-methyl-2-[(1R,4S,5R)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	4.78	-9.94	0	3	0	39	237.324	2	↓ MOL2 SDF SMILES Flexibase

69975847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanone 1-[4-methyl-2-[(1R,4S,5S)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	5.12	-6.41	0	3	0	39	237.324	2	↓ MOL2 SDF SMILES Flexibase

69975849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanone 1-[2-[(1R,4S,5R)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	4.23	-9.85	0	3	0	39	223.297	2	↓ MOL2 SDF SMILES Flexibase

69975852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanone 1-[2-[(1R,4S,5S)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	4.59	-7.79	0	3	0	39	223.297	2	↓ MOL2 SDF SMILES Flexibase

69975854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanamine (1R)-1-[4-methyl-2-[(1R,4S,5R)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.61	2.92	-48.34	3	3	1	50	239.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	2.57	-7.41	2	3	0	48	238.356	2	↓ MOL2 SDF SMILES Flexibase

69975857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanamine (1R)-1-[4-methyl-2-[(1R,4S,5S)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.61	3.26	-46.46	3	3	1	50	239.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	2.91	-4.15	2	3	0	48	238.356	2	↓ MOL2 SDF SMILES Flexibase

69975862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	1.75	-48.96	3	3	1	50	211.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.34	-7.61	2	3	0	48	210.302	2	↓ MOL2 SDF SMILES Flexibase

69975865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	2.12	-48.2	3	3	1	50	211.31	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.71	-4.17	2	3	0	48	210.302	2	↓ MOL2 SDF SMILES Flexibase

69975867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine N-methyl-1-[2-[(1R,4S,5R)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.62	-43.37	2	3	1	39	225.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.17	-7.07	1	3	0	34	224.329	3	↓ MOL2 SDF SMILES Flexibase

69975872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine N-methyl-1-[2-[(1R,4S,5S)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.99	-42.55	2	3	1	39	225.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.54	-3.66	1	3	0	34	224.329	3	↓ MOL2 SDF SMILES Flexibase

69975875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(1R,4S,5R)-7-oxabicyclo[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.48	-42.49	2	3	1	39	239.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.11	-6.86	1	3	0	34	238.356	4	↓ MOL2 SDF SMILES Flexibase

69975880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(1R,4S,5S)-7-oxabicyclo[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.85	-41.73	2	3	1	39	239.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.48	-3.52	1	3	0	34	238.356	4	↓ MOL2 SDF SMILES Flexibase

69975884

Analogs

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Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methanamine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	1.48	-42.74	3	3	1	50	211.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.08	-5.28	2	3	0	48	210.302	2	↓ MOL2 SDF SMILES Flexibase

69975886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methanamine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	1.82	-44.91	3	3	1	50	211.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.42	-3.67	2	3	0	48	210.302	2	↓ MOL2 SDF SMILES Flexibase

69975890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methanamine N-methyl-1-[2-[(1R,4S,5R)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.36	-37.61	2	3	1	39	225.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	1.91	-5	1	3	0	34	224.329	3	↓ MOL2 SDF SMILES Flexibase

69975894

Analogs

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Popular Name: N-methyl-1-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methanamine N-methyl-1-[2-[(1R,4S,5S)-7-oxab…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	3.69	-39.58	2	3	1	39	225.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.25	-3.41	1	3	0	34	224.329	3	↓ MOL2 SDF SMILES Flexibase

69975898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methyl]ethanamine N-[[2-[(1R,4S,5R)-7-oxabicyclo[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.22	-36.62	2	3	1	39	239.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	2.85	-4.8	1	3	0	34	238.356	4	↓ MOL2 SDF SMILES Flexibase

69975901

Analogs

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Popular Name: N-[[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]methyl]ethanamine N-[[2-[(1R,4S,5S)-7-oxabicyclo[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	4.55	-38.77	2	3	1	39	239.364	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.18	-3.17	1	3	0	34	238.356	4	↓ MOL2 SDF SMILES Flexibase

69975946

Analogs

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Popular Name: (1R)-1-[4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanol (1R)-1-[4-methyl-2-[(1R,4S,5R)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	2.32	-8.11	1	3	0	42	239.34	2	↓ MOL2 SDF SMILES Flexibase

69975950

Analogs

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Popular Name: (1R)-1-[4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]ethanol (1R)-1-[4-methyl-2-[(1R,4S,5S)-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	2.65	-4.82	1	3	0	42	239.34	2	↓ MOL2 SDF SMILES Flexibase

69976094

Analogs

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Popular Name: [4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine [4-methyl-2-[(1R,4S,5R)-7-oxabic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	2.26	-49.64	3	3	1	50	225.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	1.86	-7.6	2	3	0	48	224.329	2	↓ MOL2 SDF SMILES Flexibase

69976099

Analogs

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Popular Name: [4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine [4-methyl-2-[(1R,4S,5S)-7-oxabic…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	2.6	-48.35	3	3	1	50	225.337	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.2	-4.49	2	3	0	48	224.329	2	↓ MOL2 SDF SMILES Flexibase

69976103

Analogs

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Popular Name: N-methyl-1-[4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine N-methyl-1-[4-methyl-2-[(1R,4S,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	4.13	-43.89	2	3	1	39	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	2.68	-7.05	1	3	0	34	238.356	3	↓ MOL2 SDF SMILES Flexibase

69976105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-5-yl]methanamine N-methyl-1-[4-methyl-2-[(1R,4S,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	4.47	-42.67	2	3	1	39	239.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.02	-3.88	1	3	0	34	238.356	3	↓ MOL2 SDF SMILES Flexibase

69976314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]ethanamine 2-[2-[(1R,4S,5R)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.29	2.24	-45.49	3	3	1	50	225.337	3	↓ MOL2 SDF SMILES Flexibase

69976317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]thiazol-4-yl]ethanamine 2-[2-[(1R,4S,5S)-7-oxabicyclo[2.…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.29	2.57	-46.12	3	3	1	50	225.337	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 509066
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 509066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509066&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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